Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -369.430819 |
Energy at 298.15K | -369.437378 |
HF Energy | -368.903457 |
Nuclear repulsion energy | 59.371749 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 2532 | 2532 | 23.80 | |||
2 | A1 | 2491 | 2491 | 47.21 | |||
3 | A1 | 1131 | 1131 | 23.25 | |||
4 | A1 | 1050 | 1050 | 207.74 | |||
5 | A1 | 533 | 533 | 1.35 | |||
6 | A2 | 241 | 241 | 0.00 | |||
7 | E | 2572 | 2572 | 134.69 | |||
7 | E | 2572 | 2572 | 134.69 | |||
8 | E | 2538 | 2538 | 1.23 | |||
8 | E | 2538 | 2538 | 1.23 | |||
9 | E | 1190 | 1190 | 6.59 | |||
9 | E | 1190 | 1190 | 6.59 | |||
10 | E | 1162 | 1162 | 4.87 | |||
10 | E | 1162 | 1162 | 4.87 | |||
11 | E | 858 | 858 | 3.65 | |||
11 | E | 858 | 858 | 3.65 | |||
12 | E | 390 | 390 | 0.80 | |||
12 | E | 390 | 390 | 0.80 |
A | B | C |
---|---|---|
1.92563 | 0.35355 | 0.35355 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -1.383 |
P2 | 0.000 | 0.000 | 0.553 |
H3 | 0.000 | -1.168 | -1.666 |
H4 | -1.011 | 0.584 | -1.666 |
H5 | 1.011 | 0.584 | -1.666 |
H6 | 0.000 | 1.238 | 1.203 |
H7 | -1.072 | -0.619 | 1.203 |
H8 | 1.072 | -0.619 | 1.203 |
B1 | P2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.9363 | 1.2017 | 1.2017 | 1.2017 | 2.8670 | 2.8670 | 2.8670 | P2 | 1.9363 | 2.5080 | 2.5080 | 2.5080 | 1.3978 | 1.3978 | 1.3978 | H3 | 1.2017 | 2.5080 | 2.0228 | 2.0228 | 3.7442 | 3.1118 | 3.1118 | H4 | 1.2017 | 2.5080 | 2.0228 | 2.0228 | 3.1118 | 3.1118 | 3.7442 | H5 | 1.2017 | 2.5080 | 2.0228 | 2.0228 | 3.1118 | 3.7442 | 3.1118 | H6 | 2.8670 | 1.3978 | 3.7442 | 3.1118 | 3.1118 | 2.1435 | 2.1435 | H7 | 2.8670 | 1.3978 | 3.1118 | 3.1118 | 3.7442 | 2.1435 | 2.1435 | H8 | 2.8670 | 1.3978 | 3.1118 | 3.7442 | 3.1118 | 2.1435 | 2.1435 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | P2 | H6 | 117.704 | B1 | P2 | H7 | 117.704 | |
B1 | P2 | H8 | 117.704 | P2 | B1 | H3 | 103.632 | |
P2 | B1 | H4 | 103.632 | P2 | B1 | H5 | 103.632 | |
H3 | B1 | H4 | 114.625 | H3 | B1 | H5 | 114.625 | |
H4 | B1 | H5 | 114.625 | H6 | P2 | H7 | 100.125 | |
H6 | P2 | H8 | 100.125 | H7 | P2 | H8 | 100.125 |